methyl N-benzyl-N-[(1R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-6-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-yl]carbamate

C28H43NO4Si2 — CID 44541526

IUPACmethyl N-benzyl-N-[(1R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-6-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-yl]carbamate
SMILESCOC(=O)N(Cc1ccccc1)[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)CC[C@@]1(C=O)CC#C[Si](C)(C)C
InChIInChI=1S/C28H43NO4Si2/c1-27(2,3)35(8,9)33-24-16-18-28(22-30,17-13-19-34(5,6)7)25(20-24)29(26(31)32-4)21-23-14-11-10-12-15-23/h10-12,14-15,20,22,25H,16-18,21H2,1-9H3/t25-,28-/m1/s1
InChIKeyINHXQJVMXVMCHE-LEAFIULHSA-N
MW513.83 g/mol
LogP6.78
Rot. Bonds7

About methyl N-benzyl-N-[(1R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-6-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-yl]carbamate

methyl N-benzyl-N-[(1R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-6-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-yl]carbamate (PubChem CID 44541526) has the molecular formula C28H43NO4Si2 and a molecular weight of 513.83 g/mol. Its IUPAC name is methyl N-benzyl-N-[(1R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-6-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-yl]carbamate.

Molecular Properties

Compound Namemethyl N-benzyl-N-[(1R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-6-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-yl]carbamate
PubChem CID44541526
Molecular FormulaC28H43NO4Si2
Molecular Weight513.83 g/mol
Exact Mass513.27
IUPAC Namemethyl N-benzyl-N-[(1R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-6-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-yl]carbamate
SMILESCOC(=O)N(Cc1ccccc1)[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)CC[C@@]1(C=O)CC#C[Si](C)(C)C
InChIInChI=1S/C28H43NO4Si2/c1-27(2,3)35(8,9)33-24-16-18-28(22-30,17-13-19-34(5,6)7)25(20-24)29(26(31)32-4)21-23-14-11-10-12-15-23/h10-12,14-15,20,22,25H,16-18,21H2,1-9H3/t25-,28-/m1/s1
InChIKeyINHXQJVMXVMCHE-LEAFIULHSA-N
XLogP6.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.83
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl N-benzyl-N-[(1R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-6-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[(1S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-6-methylcyclohex-2-en-1-yl]-N-prop-2-enylcarbamate
CID 101073438
methyl N-benzyl-N-[(1S,6R)-6-ethyl-6-formylcyclohex-2-en-1-yl]carbamate
CID 101185014
methyl N-[(3aR,4S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-formyl-1,2,3,4,7,7a-hexahydroinden-4-yl]-N-prop-2-enylcarbamate
CID 102054393
methyl N-benzyl-N-[(3S,5R)-5-tert-butyl-2-oxooxolan-3-yl]carbamate
CID 95988525
methyl 2-benzyl-2-formylcyclopropane-1-carboxylate
CID 134986288
methyl N-benzyl-N-trimethylsilylcarbamate
CID 11770501
tert-butyl N-benzyl-N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]carbamate
CID 139793833
methyl (2R,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-3-[dimethyl(phenyl)silyl]butanoate
CID 164673972
methyl (2R,4R,5S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxyoxane-2-carboxylate
CID 11813212
methyl N-benzyl-N-methoxycarbonylcarbamate
CID 23462472
(111C)methyl N,N-dibenzylcarbamate
CID 10106358
(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanal
CID 10872677

Frequently Asked Questions

What is the IUPAC name of methyl N-benzyl-N-[(1R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-6-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-yl]carbamate?
The IUPAC name of methyl N-benzyl-N-[(1R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-6-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-yl]carbamate (CID 44541526) is methyl N-benzyl-N-[(1R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-6-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-yl]carbamate.
What is the SMILES notation for methyl N-benzyl-N-[(1R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-6-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-yl]carbamate?
The canonical SMILES for methyl N-benzyl-N-[(1R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-6-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-yl]carbamate is COC(=O)N(Cc1ccccc1)[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)CC[C@@]1(C=O)CC#C[Si](C)(C)C.
What is the InChIKey of methyl N-benzyl-N-[(1R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-6-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-yl]carbamate?
The InChIKey is INHXQJVMXVMCHE-LEAFIULHSA-N. The full InChI is InChI=1S/C28H43NO4Si2/c1-27(2,3)35(8,9)33-24-16-18-28(22-30,17-13-19-34(5,6)7)25(20-24)29(26(31)32-4)21-23-14-11-10-12-15-23/h10-12,14-15,20,22,25H,16-18,21H2,1-9H3/t25-,28-/m1/s1.
What are the key properties of methyl N-benzyl-N-[(1R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-6-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-yl]carbamate?
methyl N-benzyl-N-[(1R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-6-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-yl]carbamate has a molecular weight of 513.83 g/mol, XLogP of 6.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-benzyl-N-[(1R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-6-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-yl]carbamate is sourced from PubChem (CID 44541526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).